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name Structure Reference Source Properties Activities Metabolism

4,4'-bis(8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-8,8'-dimethoxy-3,3'-dimethyl-[2,2'-binaphthalene]-1,1'-diol

AlkaPlorer ID: AK255609

Synonym: None

IUPAC Name: (1R,3R)-7-[4-hydroxy-3-[1-hydroxy-4-[(1R,3R)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-2-yl]-5-methoxy-2-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

Structure

SMILES: COC1=CC=CC2=C1C(O)=C(C1=C(C)C(C3=CC=C4C[C@@H](C)N[C@H](C)C4=C3O)=C3C=CC=C(OC)C3=C1O)C(C)=C2C1=CC=C2C[C@@H](C)N[C@H](C)C2=C1O

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InChI: InChI=1S/C46H48N2O6/c1-21-19-27-15-17-31(43(49)39(27)25(5)47-21)35-23(3)37(45(51)41-29(35)11-9-13-33(41)53-7)38-24(4)36(30-12-10-14-34(54-8)42(30)46(38)52)32-18-16-28-20-22(2)48-26(6)40(28)44(32)50/h9-18,21-22,25-26,47-52H,19-20H2,1-8H3/t21-,22-,25-,26-/m1/s1

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InChIKey: RDYUUUNZMHSHKP-SAZLYLDSSA-N

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Reference

PubChem CID: 71540648

NPASS: NPC96681

Properties Information

Molecule Weight: 724.898

TPSA？: 123.44

MolLogP？: 9.64084

Number of H-Donors: 6

Number of H-Acceptors: 8

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens ADR5000 cell line IC50 7590.0 nM 10.1016/j.bmcl.2023.129258
Homo sapiens ADR5000 cell line IC50 16610.0 nM 10.1016/j.bmcl.2023.129258
Homo sapiens CCRF-CEM IC50 5353.0 nM 10.1016/j.bmcl.2023.129258
Homo sapiens CCRF-CEM IC50 11470.0 nM 10.1016/j.bmcl.2023.129258
Homo sapiens HT-1080 IC50 9000.0 nM 10.1021/acs.jnatprod.9b00589
Homo sapiens HT-29 IC50 12000.0 nM 10.1021/acs.jnatprod.9b00589
Homo sapiens HT-29 IC50 50000.0 nM 10.1021/acs.jnatprod.9b00589
Homo sapiens HT-29 IC50 nan None 10.1021/acs.jnatprod.9b00589
Homo sapiens HT-29 Inhibition nan % 10.1021/acs.jnatprod.9b00589
Homo sapiens MM1.S IC50 5000.0 nM 10.1021/acs.jnatprod.9b00589
Leishmania donovani Leishmania donovani IC50 65200.0 nM 10.1021/acs.jnatprod.9b00589
Leishmania donovani Leishmania donovani IC50 80200.0 nM 10.1021/acs.jnatprod.9b00589
Leishmania donovani Leishmania donovani IC50 100000.0 nM 10.1021/acs.jnatprod.9b00589
Leishmania donovani Leishmania donovani IC50 105200.0 nM 10.1016/j.bmcl.2023.129258
Plasmodium falciparum Plasmodium falciparum IC50 1.4 nM 10.1016/j.bmcl.2016.07.014
Plasmodium falciparum Plasmodium falciparum IC50 1.4 nM 10.1021/acs.jnatprod.9b00589
Plasmodium falciparum Plasmodium falciparum IC50 12.0 nM 10.1021/acs.jnatprod.9b00589
Plasmodium falciparum Plasmodium falciparum IC50 21.0 nM 10.1021/acs.jnatprod.9b00589
Plasmodium falciparum Plasmodium falciparum IC50 55.0 nM 10.1021/acs.jnatprod.9b00589
Plasmodium falciparum Plasmodium falciparum IC50 137.0 nM 10.1016/j.bmcl.2023.129258
Rattus norvegicus L6 IC50 2300.0 nM 10.1021/acs.jnatprod.9b00589
Rattus norvegicus L6 IC50 4300.0 nM 10.1021/acs.jnatprod.9b00589
Rattus norvegicus L6 IC50 6220.0 nM 10.1016/j.bmcl.2023.129258
Rattus norvegicus L6 IC50 7900.0 nM 10.1021/acs.jnatprod.9b00589
Rattus norvegicus L6 IC50 15900.0 nM 10.1021/acs.jnatprod.9b00589
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 160.0 nM 10.1021/acs.jnatprod.9b00589
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 320.0 nM 10.1021/acs.jnatprod.9b00589
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 490.0 nM 10.1021/acs.jnatprod.9b00589
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 527.0 nM 10.1016/j.bmcl.2023.129258
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 820.0 nM 10.1021/acs.jnatprod.9b00589
Trypanosoma cruzi Trypanosoma cruzi IC50 8100.0 nM 10.1021/acs.jnatprod.9b00589
Trypanosoma cruzi Trypanosoma cruzi IC50 13700.0 nM 10.1021/acs.jnatprod.9b00589
Trypanosoma cruzi Trypanosoma cruzi IC50 14900.0 nM 10.1021/acs.jnatprod.9b00589
Trypanosoma cruzi Trypanosoma cruzi IC50 17100.0 nM 10.1021/acs.jnatprod.9b00589
Trypanosoma cruzi Trypanosoma cruzi IC50 22160.0 nM 10.1016/j.bmcl.2023.129258
None ADMET Ratio IC50 45.4 None 10.1016/j.bmcl.2023.129258
None Unchecked Ratio IC50 1.42 None 10.1016/j.bmcl.2023.129258
None Unchecked Ratio IC50 1.45 None 10.1016/j.bmcl.2023.129258
None Unchecked Ratio IC50 41.6 None 10.1021/acs.jnatprod.9b00589
None Unchecked Ratio IC50 206.0 None 10.1021/acs.jnatprod.9b00589
None Unchecked Ratio IC50 660.0 None 10.1021/acs.jnatprod.9b00589
None Unchecked Ratio IC50 11400.0 None 10.1021/acs.jnatprod.9b00589

Metabolism Information